CID 72214602

1393558-15-0

Structural Information

Molecular Formula
C12H15BrN2O2
SMILES
CC(C)(C)OC(=O)N1CC2=C(C=CN=C2C1)Br
InChI
InChI=1S/C12H15BrN2O2/c1-12(2,3)17-11(16)15-6-8-9(13)4-5-14-10(8)7-15/h4-5H,6-7H2,1-3H3
InChIKey
SKSMTVZVEDNAFM-UHFFFAOYSA-N
Compound name
tert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.03168 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.03896 163.0
[M+Na]+ 321.02090 174.9
[M-H]- 297.02440 167.9
[M+NH4]+ 316.06550 182.8
[M+K]+ 336.99484 164.5
[M+H-H2O]+ 281.02894 162.8
[M+HCOO]- 343.02988 179.1
[M+CH3COO]- 357.04553 197.6
[M+Na-2H]- 319.00635 168.3
[M]+ 298.03113 183.2
[M]- 298.03223 183.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.